Attention

GPU users: GPU nodes run EL9, while this documentation still reflects the EL7 software stack.

Run module avail on an EL9 login node, or within an interactive session on the relevant GPU type, to see the software available.

The documentation will be updated once all nodes have migrated to EL9.

Rosetta

Rosetta

Versions:

2023.35

Dependencies:

No prerequisite modules loaded

URL:

https://www.rosettacommons.org/

Documentation:

https://www.rosettacommons.org/docs/latest/Home

Rosetta is a comprehensive software suite for modeling macromolecular structures. As a flexible, multi-purpose application, it includes tools for structure prediction, design, and remodeling of proteins and nucleic acids. Since 1998, Rosetta web servers have run billions of structure prediction and protein design simulations, and billions or trillions more have been run on supercomputer clusters.

Usage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

Rosetta can be activated by loading the module:

Icelake

module load Rosetta/2023.35

The above module file adds the Rosetta executables to a user’s path.

Installation notes

Rosetta 2023.35 was installed using the install_rosetta.sh script; the module file is /opt/apps/testapps/el7/modules/staging/all/rosetta/2023.35.lua. The installation of Rosetta weekly release 2023.35 was a binary installation.